Information card for entry 4026176

Structure parameters

• Formula: C20 H22 N2 O
• Calculated formula: C20 H22 N2 O
• SMILES: C=Cc1c(/C=N/N(C(=O)C(C)(C)C)c2ccccc2)cccc1
• Title of publication: Ring-Closure Reactions of 1,2-Diaza-4,5-benzoheptatrienyl Metal Compounds: Experiment and Theory
• Authors of publication: Tillmann Kleine; Klaus Bergander; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1979 - 1991
• a: 5.9552 ± 0.0004 Å
• b: 18.8208 ± 0.0012 Å
• c: 15.866 ± 0.0013 Å
• α: 90°
• β: 97.527 ± 0.003°
• γ: 90°
• Cell volume: 1763 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No